4-(1,3,2-dithiazol-4-yl)-1,2,3-benzothiadiazole

C8H5N3S3 — CID 91159236

IUPAC4-(1,3,2-dithiazol-4-yl)-1,2,3-benzothiadiazole
SMILESC1=C(c2cccc3snnc23)SNS1
InChIInChI=1S/C8H5N3S3/c1-2-5(7-4-12-11-14-7)8-6(3-1)13-10-9-8/h1-4,11H
InChIKeyCCFFVDBFGOZKKJ-UHFFFAOYSA-N
MW239.35 g/mol
LogP2.89
Rot. Bonds1

About 4-(1,3,2-dithiazol-4-yl)-1,2,3-benzothiadiazole

4-(1,3,2-dithiazol-4-yl)-1,2,3-benzothiadiazole (PubChem CID 91159236) has the molecular formula C8H5N3S3 and a molecular weight of 239.35 g/mol. Its IUPAC name is 4-(1,3,2-dithiazol-4-yl)-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name4-(1,3,2-dithiazol-4-yl)-1,2,3-benzothiadiazole
PubChem CID91159236
Molecular FormulaC8H5N3S3
Molecular Weight239.35 g/mol
Exact Mass238.96
IUPAC Name4-(1,3,2-dithiazol-4-yl)-1,2,3-benzothiadiazole
SMILESC1=C(c2cccc3snnc23)SNS1
InChIInChI=1S/C8H5N3S3/c1-2-5(7-4-12-11-14-7)8-6(3-1)13-10-9-8/h1-4,11H
InChIKeyCCFFVDBFGOZKKJ-UHFFFAOYSA-N
XLogP2.89
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3,2-dithiazol-4-yl)-1,2,3-benzothiadiazole?
The IUPAC name of 4-(1,3,2-dithiazol-4-yl)-1,2,3-benzothiadiazole (CID 91159236) is 4-(1,3,2-dithiazol-4-yl)-1,2,3-benzothiadiazole.
What is the SMILES notation for 4-(1,3,2-dithiazol-4-yl)-1,2,3-benzothiadiazole?
The canonical SMILES for 4-(1,3,2-dithiazol-4-yl)-1,2,3-benzothiadiazole is C1=C(c2cccc3snnc23)SNS1.
What is the InChIKey of 4-(1,3,2-dithiazol-4-yl)-1,2,3-benzothiadiazole?
The InChIKey is CCFFVDBFGOZKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3S3/c1-2-5(7-4-12-11-14-7)8-6(3-1)13-10-9-8/h1-4,11H.
What are the key properties of 4-(1,3,2-dithiazol-4-yl)-1,2,3-benzothiadiazole?
4-(1,3,2-dithiazol-4-yl)-1,2,3-benzothiadiazole has a molecular weight of 239.35 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,2-dithiazol-4-yl)-1,2,3-benzothiadiazole is sourced from PubChem (CID 91159236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).